ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate

C14H17ClO4 — CID 118271514

IUPACethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(Cl)c1OC(C)C
InChIInChI=1S/C14H17ClO4/c1-4-18-13(17)8-12(16)10-6-5-7-11(15)14(10)19-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyGXOKPMRPMAFHQD-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.26
Rot. Bonds6

About ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate

ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate (PubChem CID 118271514) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate
PubChem CID118271514
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(Cl)c1OC(C)C
InChIInChI=1S/C14H17ClO4/c1-4-18-13(17)8-12(16)10-6-5-7-11(15)14(10)19-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyGXOKPMRPMAFHQD-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
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methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
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3-chloro-2-pentan-3-yloxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate (CID 118271514) is ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cccc(Cl)c1OC(C)C.
What is the InChIKey of ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate?
The InChIKey is GXOKPMRPMAFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-4-18-13(17)8-12(16)10-6-5-7-11(15)14(10)19-9(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate?
ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate has a molecular weight of 284.74 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 118271514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).